3-(1,3-benzoxazol-2-yl)-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)propanamide

• ChemBase编号: 563351
• 分子式: C29H26N4O4
• 平均质量: 494.54114
• 单一同位素质量: 494.19540533
• SMILES: n1c(oc(c1CNC(=O)CCc1nc2c(o1)cccc2)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)CCc1nc2c(o1)cccc2
• InChI: InChI=1S/C29H26N4O4/c1-19-24(18-30-26(34)15-16-28-32-23-9-5-6-10-25(23)37-28)33-29(36-19)21-11-13-22(14-12-21)31-27(35)17-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,30,34)(H,31,35)
• InChIKey: MHIUULGKEYYFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzoxazol-2-yl)-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)propanamide
• IUPAC传统名: 3-(1,3-benzoxazol-2-yl)-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)propanamide
• 别名: 3-(1,3-benzoxazol-2-yl)-N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.264414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7287388
• LogD (pH = 7.4): 3.7287438
• Log P: 3.7287445
• 摩尔折射率: 149.412 cm^3
• 极化性: 54.483112 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.81
• LOG S: -7.21
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 9